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PUBCHEM-ZINC05065333

 MMsINC code: MMs03196267
Type: Neutral
Formula: C12H11ClF3NO4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(O)=O)cc1C(F)(F)F
InChI:   InChI=1/C12H11ClF3NO4S/c13-9-4-3-7(6-8(9)12(14,15)16)22(20,21)17-5-1-2-10(17)11(18)19/h3-4,6,10H,1-2,5H2,(H,18,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=59.8879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.736 g/mol  logS: -3.6375  SlogP: 2.908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143506  Sterimol/B1: 3.33692  Sterimol/B2: 3.62913  Sterimol/B3: 4.3957
  Sterimol/B4: 5.71918  Sterimol/L: 12.8203 
 
 Surface and Volume Properties
  Accessible surface: 486.855  Positive charged surface: 213.803  Negative charged surface: 273.052  Volume: 257.75
  Hydrophobic surface: 274.38  Hydrophilic surface: 212.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03196268
PUBCHEM-ZINC05065333